GENERAL INFO

Title: 000151322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.35061037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 1.7153 -2.4795 3.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9302 -142.0456 -159.7870 0.7912 -1.0929 9.6590

JOB |

Energies

Energy Value Units
SCF Done: -1128.35056143 Eh
Zero-point correction 0.419034 Eh
Thermal correction to Energy 0.444002 Eh
Thermal correction to Enthalpy 0.444946 Eh
Thermal correction to Gibbs Free Energy 0.360222 Eh
Sum of electronic and zero-point Energies -1127.931528 Eh
Sum of electronic and thermal Energies -1127.906560 Eh
Sum of electronic and thermal Enthalpies -1127.905616 Eh
Sum of electronic and thermal Free Energies -1127.990339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7207 -0.7828 -2.8110 3.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9209 -139.1142 -163.0793 0.4582 1.6958 -5.4291

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